MMsINC Database Search


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MMsINC code: MMs02626548

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1ccc(N(n2c3c(cccc3)cc2)CCC)cc1

InChI:

InChI=1/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6606 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -2.43636	SlogP: 3.716	Reactive groups: 0

Topological Properties
Globularity: 0.223965	Sterimol/B1: 2.2068	Sterimol/B2: 3.96922	Sterimol/B3: 4.75306
Sterimol/B4: 8.71677	Sterimol/L: 12.3399

Surface and Volume Properties
Accessible surface: 492.922	Positive charged surface: 326.609	Negative charged surface: 161.284	Volume: 265.875
Hydrophobic surface: 440.352	Hydrophilic surface: 52.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.